2-[[[(1-ethylcyclobutyl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C17H29IN4OS — CID 110043582

IUPAC2-[[[(1-ethylcyclobutyl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCC1(CN/C(=N\CC(=O)N(C)C)NCc2cccs2)CCC1.I
InChIInChI=1S/C17H28N4OS.HI/c1-4-17(8-6-9-17)13-20-16(19-12-15(22)21(2)3)18-11-14-7-5-10-23-14;/h5,7,10H,4,6,8-9,11-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyVNYUFVRJMWPYTR-UHFFFAOYSA-N
MW464.42 g/mol
LogP3.07
Rot. Bonds7

About 2-[[[(1-ethylcyclobutyl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[(1-ethylcyclobutyl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110043582) has the molecular formula C17H29IN4OS and a molecular weight of 464.42 g/mol. Its IUPAC name is 2-[[[(1-ethylcyclobutyl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[(1-ethylcyclobutyl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110043582
Molecular FormulaC17H29IN4OS
Molecular Weight464.42 g/mol
Exact Mass464.11
IUPAC Name2-[[[(1-ethylcyclobutyl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCC1(CN/C(=N\CC(=O)N(C)C)NCc2cccs2)CCC1.I
InChIInChI=1S/C17H28N4OS.HI/c1-4-17(8-6-9-17)13-20-16(19-12-15(22)21(2)3)18-11-14-7-5-10-23-14;/h5,7,10H,4,6,8-9,11-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyVNYUFVRJMWPYTR-UHFFFAOYSA-N
XLogP3.07
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[[(1-thiophen-2-ylcyclohexyl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 111637354
2-[[[[1-(3-fluorophenyl)cyclopropyl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111639173
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 109469720
N,N-dimethyl-2-[[(prop-2-enylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 110982281
N,N-dimethyl-2-[[[(5-methylthiophen-2-yl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 111363793
2-[[[(3-ethylsulfanylcyclohexyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042577
2-[[[(1-ethylcyclobutyl)methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043590
2-[[[(1-ethylcyclobutyl)methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043568
2-[[(3-cyclopentylpropylamino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111364231
N,N-dimethyl-2-[[(4-methylsulfonylbutan-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110047647
N,N-dimethyl-2-[[(thian-3-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110042640
2-[bis(2-thiophen-2-ylethylamino)methylideneamino]-N,N-dimethylacetamide
CID 111861665

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1-ethylcyclobutyl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[(1-ethylcyclobutyl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110043582) is 2-[[[(1-ethylcyclobutyl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[(1-ethylcyclobutyl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[(1-ethylcyclobutyl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCC1(CN/C(=N\CC(=O)N(C)C)NCc2cccs2)CCC1.I.
What is the InChIKey of 2-[[[(1-ethylcyclobutyl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is VNYUFVRJMWPYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4OS.HI/c1-4-17(8-6-9-17)13-20-16(19-12-15(22)21(2)3)18-11-14-7-5-10-23-14;/h5,7,10H,4,6,8-9,11-13H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-[[[(1-ethylcyclobutyl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[(1-ethylcyclobutyl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 464.42 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1-ethylcyclobutyl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110043582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).